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ASINEX-ZINC00842009

 MMsINC code: MMs00188278
Type: Neutral
Formula: C24H25NO4
SMILES:   O=C1N(C(C)C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(OC)OC
InChI:   InChI=1/C24H25NO4/c1-13(2)25-21(26)19-18-14-9-5-7-11-16(14)24(20(19)22(25)27,23(28-3)29-4)17-12-8-6-10-15(17)18/h5-13,18-20,23H,1-4H3/t18-,19-,20+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -4.05388  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34209  Sterimol/B1: 2.40722  Sterimol/B2: 4.10445  Sterimol/B3: 6.88796
  Sterimol/B4: 7.48247  Sterimol/L: 13.4033 
 
 Surface and Volume Properties
  Accessible surface: 586.135  Positive charged surface: 406.806  Negative charged surface: 179.329  Volume: 375
  Hydrophobic surface: 506.414  Hydrophilic surface: 79.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.